Hydrogen Reactions with Dopants and Impurities in Solar Silicon from First Principles

José Coutinho, Diana Gomes, Vitor J.B. Torres, Tarek O.Abdul Fattah, Vladimir P. Markevich, Anthony R. Peaker

Research output: Contribution to journalArticlepeer-review


A theoretical account of some of the most likely hydrogen-related reactions with impurities in n- and p-type solar-grade silicon is presented. These include reactions with dopants and carbon, which are relevant in the context of lifetime degradation of silicon solar cells, most notably of light- and elevated temperature-induced degradation of the cells. Among the problems addressed, a comparative study of acceptor-enhanced dissociation of hydrogen molecules in B- and Ga-doped material, their subsequent reaction steps toward formation of acceptor–hydrogen pairs, the proposal of mechanisms which explain the observed kinetics of photo-/carrier-induced dissociation of PH and CH pairs in n-type Si, analysis of reactions involving direct interactions between molecules with P and C, and the assignment of several electron and hole traps with detailed atomistic- and wavefunction-resolved models is highlighted.

Original languageEnglish
Article number2300639
JournalSolar RRL
Issue number2
Early online date15 Nov 2023
Publication statusPublished - Jan 2024


  • carbon
  • dopants
  • hydrogen
  • light- and elevated temperature-induced degradation
  • silicon


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